3-amino-3-phenylpropan-1-ol

• ChemBase ID: 88912
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: NC(c1ccccc1)CCO
• Canonical SMILES: OCCC(c1ccccc1)N
• InChI: InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
• InChIKey: SEQXIQNPMQTBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenylpropan-1-ol
• IUPAC Traditional name: 3-amino-3-phenylpropan-1-ol
• Synonyms: (1-Amino-3-hydroxyprop-1-yl)benzene; 3-Amino-3-phenylpropan-1-ol; 3-Amino-3-phenyl-1-propanol; 3-Amino-3-phenyl-propan-1-ol

Database IDs

• CAS Number: 14593-04-5
• MDL Number: MFCD00801124
• PubChem SID: 162075808
• PubChem CID: 203500

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.448951
• LogD (pH = 7.4): -1.4352784
• Log P: 0.5286391
• Molar Refractivity: 45.3593 cm^3
• Polarizability: 18.008772 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.543

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%; 97%